Carrollite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from the powder pattern of R050089 Williamson D P, Grimes N W Journal of Physics D: Applied Physics 7 (1974) 1-6 An X-ray diffraction investigation of sulphide spinels CELL PARAMETERS: 9.4717 9.4717 9.4717 90.000 90.000 90.000 ALTERNATE SETTING FOR SPACE GROUP: Fd3m ATOM X Y Z OCCUPANCY ISO(B) Cu 0.12500 0.12500 0.12500 1.000 0.400 Co 0.50000 0.50000 0.50000 1.000 0.400 S 0.26300 0.26300 0.26300 1.000 0.400 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 8 +/- 8 +/- 8 MAX. ABS. INTENSITY / VOLUME**2: 71.02167930 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 16.21 15.73 5.4685 1 1 1 26.62 36.64 3.3488 2 2 0 31.32 100.00 2.8558 3 1 1 38.00 41.05 2.3679 4 0 0 47.00 11.88 1.9334 4 2 2 50.04 3.29 1.8228 3 3 3 50.04 46.75 1.8228 5 1 1 54.83 76.35 1.6744 4 4 0 57.57 2.02 1.6010 5 3 1 61.96 3.80 1.4976 6 2 0 64.51 10.94 1.4444 5 3 3 68.65 6.69 1.3671 4 4 4 71.08 2.82 1.3263 5 5 1 75.05 6.89 1.2657 6 4 2 77.39 10.02 1.2331 5 5 3 77.39 4.59 1.2331 7 3 1 81.25 9.63 1.1840 8 0 0 83.55 1.02 1.1572 7 3 3 87.36 1.83 1.1163 8 2 2 87.36 1.74 1.1163 6 6 0 89.64 6.94 1.0937 7 5 1 89.64 3.72 1.0937 5 5 5 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.